1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate

C18H28O6 — CID 162910677

IUPAC1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)CCCCCC1CC=CC(=O)O1
InChIInChI=1S/C18H28O6/c1-3-22-16(19)12-13-18(21)23-14(2)8-5-4-6-9-15-10-7-11-17(20)24-15/h7,11,14-15H,3-6,8-10,12-13H2,1-2H3
InChIKeyJHWYWQUBJFEZIU-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.08
Rot. Bonds11

About 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate

1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate (PubChem CID 162910677) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
PubChem CID162910677
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)CCCCCC1CC=CC(=O)O1
InChIInChI=1S/C18H28O6/c1-3-22-16(19)12-13-18(21)23-14(2)8-5-4-6-9-15-10-7-11-17(20)24-15/h7,11,14-15H,3-6,8-10,12-13H2,1-2H3
InChIKeyJHWYWQUBJFEZIU-UHFFFAOYSA-N
XLogP3.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
(+-)-Massoia lactone
CID 39914
Boronolide
CID 10474298
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
4-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967553
4-[[(3E,5R,6S,16R)-6-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-5-yl]oxy]-4-oxobutanoic acid
CID 135338044
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
(S)-(+)-Massoialactone
CID 404821
(R)-Dodec-2-en-1,5-olide
CID 71351181
5,6-Dihydro-6-undecyl-2H-pyran-2-one
CID 10923030

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate (CID 162910677) is 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate is CCOC(=O)CCC(=O)OC(C)CCCCCC1CC=CC(=O)O1.
What is the InChIKey of 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate?
The InChIKey is JHWYWQUBJFEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-3-22-16(19)12-13-18(21)23-14(2)8-5-4-6-9-15-10-7-11-17(20)24-15/h7,11,14-15H,3-6,8-10,12-13H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate?
1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate has a molecular weight of 340.42 g/mol, XLogP of 3.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[7-(6-oxo-2,3-dihydropyran-2-yl)heptan-2-yl] butanedioate is sourced from PubChem (CID 162910677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).